GENERAL INFO
| Title: | Permethrin_trans_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417875 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.720290 |
| Cl2 | C13 | 1.721173 |
| O3 | C12 | 1.332895 |
| O3 | C14 | 1.432407 |
| O4 | C12 | 1.207890 |
| O5 | C21 | 1.367254 |
| O5 | C18 | 1.370650 |
| C6 | C10 | 1.507801 |
| C6 | C9 | 1.508624 |
| C6 | C8 | 1.520752 |
| C6 | C7 | 1.488447 |
| C7 | H27 | 1.087238 |
| C7 | C8 | 1.514591 |
| C7 | C11 | 1.478660 |
| C8 | H28 | 1.084202 |
| C8 | C12 | 1.475028 |
| C9 | H29 | 1.091702 |
| C9 | H30 | 1.090505 |
| C9 | H31 | 1.091199 |
| C10 | H32 | 1.087494 |
| C10 | H33 | 1.091561 |
| C10 | H34 | 1.091679 |
| C11 | H35 | 1.083489 |
| C11 | C13 | 1.325112 |
| C14 | H36 | 1.091207 |
| C14 | C15 | 1.503094 |
| C14 | H37 | 1.089699 |
| C15 | C16 | 1.389337 |
| C15 | C17 | 1.391901 |
| C16 | H38 | 1.083517 |
| C16 | C18 | 1.386014 |
| C17 | C19 | 1.386603 |
| C17 | H39 | 1.082909 |
| C18 | C20 | 1.387652 |
| C19 | C20 | 1.386631 |
| C19 | H40 | 1.082195 |
| C20 | H41 | 1.083023 |
| C21 | C22 | 1.390460 |
| C21 | C23 | 1.388995 |
| C22 | C24 | 1.387824 |
| C22 | H42 | 1.083034 |
| C23 | C25 | 1.386759 |
| C23 | H43 | 1.082904 |
| C24 | C26 | 1.387898 |
| C24 | H44 | 1.082425 |
| C25 | H45 | 1.082518 |
| C25 | C26 | 1.388462 |
| C26 | H46 | 1.081888 |
Solvation input
| CPCM Dielectric | -0.02460048Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44737828 | Eh |
| Nuclear Repulsion | 2577.93483584 | Eh |
| Electronic Energy | -4536.38221412 | Eh |
| One Electron Energy | -7810.31599889 | Eh |
| Two Electron Energy | 3273.93378477 | Eh |
| Potential Energy | -3911.03432674 | Eh |
| Kinetic Energy | 1952.58694846 | Eh |
| Virial Ratio | 2.00300137 | |
| Dispersion correction | -0.024572500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.85536 | 4.16498 | 0.30961 |
| y | -4.41199 | 3.03710 | -1.37489 |
| z | -20.98457 | 21.25049 | 0.26592 |
| μ [Debye] | 3.64543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44737828 | Eh |
| Final Single Point Energy | -1958.47195078 | |
| CPCM Dielectric | -0.02460048 | Eh |
| Nuclear Repulsion | 2577.93483584 | Eh |
| Dispersion correction | -0.024572500 | Eh |
Report data
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